Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078509
Preview
| Coordinates | 4078509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H74 N2 O12 Pd4 |
|---|---|
| Calculated formula | C56 H74 N2 O12 Pd4 |
| Title of publication | Mechanistic Insight into the Regioselective Palladation of Indole Derivatives: Tetranuclear Indolyl Palladacycles with High C2–Pd or C3–Pd Bond Selectivity |
| Authors of publication | Li, Yang; Wang, Wen-Hua; He, Ke-Han; Shi, Zhang-Jie |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 12 |
| Pages of publication | 4397 |
| a | 10.0615 ± 0.0009 Å |
| b | 12.7131 ± 0.0014 Å |
| c | 13.9613 ± 0.0016 Å |
| α | 111.25 ± 0.03° |
| β | 104.54 ± 0.002° |
| γ | 101.35 ± 0.02° |
| Cell volume | 1526.9 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1146 |
| Residual factor for significantly intense reflections | 0.0797 |
| Weighted residual factors for significantly intense reflections | 0.1982 |
| Weighted residual factors for all reflections included in the refinement | 0.2502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078509.cif |
| 276391 | 2022-06-29 | cif/4/07/85/ Removed the '_chemical_name_common' data item that had an incorrect value from entries 4078509-4078510. |
4078509.cif |
| 178674 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/85. |
4078509.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078509.cif |
| 62401 | 2012-07-07 | cif/ Adding structures of 4078506, 4078507, 4078508, 4078509, 4078510, 4078511, 4078512 via cif-deposit CGI script. |
4078509.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.